2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C32H30F4N6O2 — CID 165411134

IUPAC2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(COC[C@@H]4CCCN4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C32H30F4N6O2/c1-41-17-38-40-30(41)24-13-21(33)6-7-23(24)20-11-28(19-4-5-19)39-29(12-20)42-14-26-25(31(42)43)9-18(10-27(26)32(34,35)36)15-44-16-22-3-2-8-37-22/h6-7,9-13,17,19,22,37H,2-5,8,14-16H2,1H3/t22-/m0/s1
InChIKeyIDEJMPLZXYITGG-QFIPXVFZSA-N
MW606.62 g/mol
LogP6.01
Rot. Bonds8

About 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165411134) has the molecular formula C32H30F4N6O2 and a molecular weight of 606.62 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165411134
Molecular FormulaC32H30F4N6O2
Molecular Weight606.62 g/mol
Exact Mass606.24
IUPAC Name2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(COC[C@@H]4CCCN4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C32H30F4N6O2/c1-41-17-38-40-30(41)24-13-21(33)6-7-23(24)20-11-28(19-4-5-19)39-29(12-20)42-14-26-25(31(42)43)9-18(10-27(26)32(34,35)36)15-44-16-22-3-2-8-37-22/h6-7,9-13,17,19,22,37H,2-5,8,14-16H2,1H3/t22-/m0/s1
InChIKeyIDEJMPLZXYITGG-QFIPXVFZSA-N
XLogP6.01
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165411134) is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(COC[C@@H]4CCCN4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is IDEJMPLZXYITGG-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H30F4N6O2/c1-41-17-38-40-30(41)24-13-21(33)6-7-23(24)20-11-28(19-4-5-19)39-29(12-20)42-14-26-25(31(42)43)9-18(10-27(26)32(34,35)36)15-44-16-22-3-2-8-37-22/h6-7,9-13,17,19,22,37H,2-5,8,14-16H2,1H3/t22-/m0/s1.
What are the key properties of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 606.62 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-pyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).